(1'R,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C32H22Cl2N2O3S — CID 6589958

About (1'R,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 6589958) has the molecular formula C32H22Cl2N2O3S and a molecular weight of 585.51 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 6589958
• Molecular Formula: C32H22Cl2N2O3S
• Molecular Weight: 585.51 g/mol
• Exact Mass: 584.07
• IUPAC Name: (1'R,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)[C@@H](C(=O)c1ccc(Cl)cc1Cl)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C32H22Cl2N2O3S/c1-17-15-26-32(21-8-3-4-9-23(21)35-31(32)39)27(29(37)20-13-12-18(33)16-22(20)34)28(30(38)25-11-6-14-40-25)36(26)24-10-5-2-7-19(17)24/h2-16,26-28H,1H3,(H,35,39)/t26-,27-,28+,32+/m0/s1
• InChIKey: HEWPIHIHNPBOJG-NAQGONTDSA-N
• XLogP: 7.30
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.51
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 6589958) is (1'R,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for (1'R,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)[C@@H](C(=O)c1ccc(Cl)cc1Cl)[C@]21C(=O)Nc2ccccc21.

What is the InChIKey of (1'R,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is HEWPIHIHNPBOJG-NAQGONTDSA-N. The full InChI is InChI=1S/C32H22Cl2N2O3S/c1-17-15-26-32(21-8-3-4-9-23(21)35-31(32)39)27(29(37)20-13-12-18(33)16-22(20)34)28(30(38)25-11-6-14-40-25)36(26)24-10-5-2-7-19(17)24/h2-16,26-28H,1H3,(H,35,39)/t26-,27-,28+,32+/m0/s1.

What are the key properties of (1'R,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 585.51 g/mol, XLogP of 7.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 6589958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).